CID 21252288

Benzoquinoneacetic acid

Structural Information

Molecular Formula
C8H6O4
SMILES
C1=CC(=O)C(=CC1=O)CC(=O)O
InChI
InChI=1S/C8H6O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
RAPRJRLALQKSHB-UHFFFAOYSA-N
Compound name
2-(3,6-dioxocyclohexa-1,4-dien-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

37
Patents

166.02661 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.03389 128.3
[M+Na]+ 189.01583 137.1
[M-H]- 165.01933 131.2
[M+NH4]+ 184.06043 148.3
[M+K]+ 204.98977 135.6
[M+H-H2O]+ 149.02387 123.4
[M+HCOO]- 211.02481 150.8
[M+CH3COO]- 225.04046 174.8
[M+Na-2H]- 187.00128 133.2
[M]+ 166.02606 128.5
[M]- 166.02716 128.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe